1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate

C17H20ClNO4 — CID 140650295

IUPAC1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate
SMILESCC1C(c2ccccc2)c2ccccc2[N+]1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20N.ClHO4/c1-13-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)18(13,2)3;2-1(3,4)5/h4-13,17H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBIVZBRNXOHWRE-UHFFFAOYSA-M
MW337.80 g/mol
LogP-0.97
Rot. Bonds1

About 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate

1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate (PubChem CID 140650295) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate.

Molecular Properties

Compound Name1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate
PubChem CID140650295
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate
SMILESCC1C(c2ccccc2)c2ccccc2[N+]1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20N.ClHO4/c1-13-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)18(13,2)3;2-1(3,4)5/h4-13,17H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBIVZBRNXOHWRE-UHFFFAOYSA-M
XLogP-0.97
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,8bS)-2,3-dimethyl-4-phenyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
CID 11809925
2-(1,1,2-trimethyl-2,3-dihydroindol-1-ium-3-yl)ethanol
CID 18792623
5,5-dimethyl-6-phenyl-6H-phenanthridin-5-ium iodide
CID 24841234
4-chloro-2-methyl-1-phenyl-1,2,3,4-tetrahydronaphthalene
CID 63821012
(1S,2S,3S)-1-ethyl-2-methyl-3-phenyl-2,3-dihydro-1H-indene
CID 102284055
4-methyl-4-oxido-3,5-diphenyl-1,2,4-triazolidin-4-ium
CID 144961459
N,3-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63821740
(3S,4R)-3-methyl-4-phenyl-1,2,3,4-tetrahydroquinoline
CID 102145962
(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium
CID 15191886
4-methyl-2,3-diphenyl-3,4-dihydro-2H-naphthalen-1-one
CID 132948263
CID 6394067
CID 6394067
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate?
The IUPAC name of 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate (CID 140650295) is 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate.
What is the SMILES notation for 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate?
The canonical SMILES for 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate is CC1C(c2ccccc2)c2ccccc2[N+]1(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate?
The InChIKey is KBIVZBRNXOHWRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N.ClHO4/c1-13-17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)18(13,2)3;2-1(3,4)5/h4-13,17H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate?
1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate has a molecular weight of 337.80 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-phenyl-2,3-dihydroindol-1-ium perchlorate is sourced from PubChem (CID 140650295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).